(E)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-7-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]hept-6-enoic acid

C34H56FN3O6SSi2 — CID 167996411

IUPAC(E)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-7-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]hept-6-enoic acid
SMILESCC(C)c1nc(N(C)S(C)(=O)=O)nc(-c2ccc(F)cc2)c1/C=C/C(CC(CC(=O)O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C34H56FN3O6SSi2/c1-23(2)30-28(31(24-15-17-25(35)18-16-24)37-32(36-30)38(9)45(10,41)42)20-19-26(43-46(11,12)33(3,4)5)21-27(22-29(39)40)44-47(13,14)34(6,7)8/h15-20,23,26-27H,21-22H2,1-14H3,(H,39,40)/b20-19+
InChIKeyXAOQVMRJPZGRCX-FMQUCBEESA-N
MW710.07 g/mol
LogP8.46
Rot. Bonds14

About (E)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-7-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]hept-6-enoic acid

(E)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-7-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]hept-6-enoic acid (PubChem CID 167996411) has the molecular formula C34H56FN3O6SSi2 and a molecular weight of 710.07 g/mol. Its IUPAC name is (E)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-7-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]hept-6-enoic acid.

Molecular Properties

Compound Name(E)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-7-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]hept-6-enoic acid
PubChem CID167996411
Molecular FormulaC34H56FN3O6SSi2
Molecular Weight710.07 g/mol
Exact Mass709.34
IUPAC Name(E)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-7-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]hept-6-enoic acid
SMILESCC(C)c1nc(N(C)S(C)(=O)=O)nc(-c2ccc(F)cc2)c1/C=C/C(CC(CC(=O)O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C34H56FN3O6SSi2/c1-23(2)30-28(31(24-15-17-25(35)18-16-24)37-32(36-30)38(9)45(10,41)42)20-19-26(43-46(11,12)33(3,4)5)21-27(22-29(39)40)44-47(13,14)34(6,7)8/h15-20,23,26-27H,21-22H2,1-14H3,(H,39,40)/b20-19+
InChIKeyXAOQVMRJPZGRCX-FMQUCBEESA-N
XLogP8.46
TPSA118.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500710.07
LogP ≤ 58.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-7-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]hept-6-enoic acid?
The IUPAC name of (E)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-7-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]hept-6-enoic acid (CID 167996411) is (E)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-7-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]hept-6-enoic acid.
What is the SMILES notation for (E)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-7-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]hept-6-enoic acid?
The canonical SMILES for (E)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-7-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]hept-6-enoic acid is CC(C)c1nc(N(C)S(C)(=O)=O)nc(-c2ccc(F)cc2)c1/C=C/C(CC(CC(=O)O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (E)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-7-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]hept-6-enoic acid?
The InChIKey is XAOQVMRJPZGRCX-FMQUCBEESA-N. The full InChI is InChI=1S/C34H56FN3O6SSi2/c1-23(2)30-28(31(24-15-17-25(35)18-16-24)37-32(36-30)38(9)45(10,41)42)20-19-26(43-46(11,12)33(3,4)5)21-27(22-29(39)40)44-47(13,14)34(6,7)8/h15-20,23,26-27H,21-22H2,1-14H3,(H,39,40)/b20-19+.
What are the key properties of (E)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-7-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]hept-6-enoic acid?
(E)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-7-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]hept-6-enoic acid has a molecular weight of 710.07 g/mol, XLogP of 8.46, 14 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-7-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]hept-6-enoic acid is sourced from PubChem (CID 167996411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).